2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}ethanethioamide

• ChemBase ID: 275212
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: N1(C(=O)CCC1)Cc1cc(CC(=S)N)ccc1
• Canonical SMILES: NC(=S)Cc1cccc(c1)CN1CCCC1=O
• InChI: InChI=1S/C13H16N2OS/c14-12(17)8-10-3-1-4-11(7-10)9-15-6-2-5-13(15)16/h1,3-4,7H,2,5-6,8-9H2,(H2,14,17)
• InChIKey: BRYKWPLMCYGSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}ethanethioamide
• IUPAC Traditional name: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}ethanethioamide
• Synonyms: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}ethanethioamide

Database IDs

• MDL Number: MFCD18839132
• PubChem SID: 164331122
• PubChem CID: 54593582

CALCULATED PROPERTIES

• Acid pKa: 12.55803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0891722
• LogD (pH = 7.4): 1.0891751
• Log P: 1.0892152
• Molar Refractivity: 72.8879 cm^3
• Polarizability: 28.267464 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%